Phenethyl isothiocyanate
precursor
Showing entry for Phenethyl isothiocyanate
Identification
- PhytoHub ID
- PHUB000824
- Name
- Phenethyl isothiocyanate
- Systematic Name
- Not Available
- Synonyms
- PEITC
- Phenylethyl isothiocyanate
- CAS Number
- 2257-09-2
- Average Mass
- 163.24
- Monoisotopic Mass
- 163.045570468
- Chemical Formula
- C9H9NS
- IUPAC Name
- (2-isothiocyanatoethyl)benzene
- InChI Key
- IZJDOKYDEWTZSO-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
- SMILES
S=C=NCCC1=CC=CC=C1
- Structure
Structure for Phenethyl isothiocyanate
Calculated Properties
- Solubility (ALOGPS)
- 2.77e-02 g/l
- LogS (ALOGPS)
- -3.77
- LogP (ALOGPS)
- 3.41
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 3
- Polar Surface Area
- 12.36
- Refractivity
- 50.6967
- Polarizability
- 18.10142290717055
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 1.3558899414749934
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- PubChem
- 16741
- ChEBI
- 351346
- Chemistry Dashboard
- DTXSID5021120
- MetaboLights
- MTBLC351346
- PeakForestCompound
- 000624
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Isothiocyanates
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzene and substituted derivatives
- Super-class
- Benzenoids
- Sub-class
- Not Available
- Direct Parent Name
- Benzene and substituted derivatives
- Alternative Parent Names
- ["Hydrocarbon derivatives", "Isothiocyanates", "Organonitrogen compounds", "Organopnictogen compounds", "Propargyl-type 1,3-dipolar organic compounds"]
- External Descriptor Annotations
- ["isothiocyanate"]
- Substituent Names
- ["Aromatic homomonocyclic compound", "Hydrocarbon derivative", "Isothiocyanate", "Monocyclic benzene moiety", "Organic 1,3-dipolar compound", "Organic nitrogen compound", "Organonitrogen compound", "Organopnictogen compound", "Organosulfur compound", "Propargyl-type 1,3-dipolar organic compound"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| GC-MS | EI-B | positive | Not Available | View Spectrum | (39.0,9.1);(50.0,14.1);(51.0,29.3);(58.0,0.61);(63.0,27.3);(65.0,45.5);(72.0,47.5);(77.0,5.25);(78.0,30.3);(79.0,40.4);(89.0,22.2);(90.0,0.91);(91.0,91.9);(92.0,54.6);(101.0,3.0);(102.0,1.01);(103.0,44.4);(104.0,23.2);(105.0,75.8);(106.0,1.41);(128.0,6.1);(135.0,9.1);(163.0,99.99);(164.0,3.33);(165.0,15.2) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (39.0,5.56);(40.0,7.06);(41.0,5.52);(42.0,0.94);(43.0,2.55);(44.0,0.72);(46.0,1.73);(50.0,2.51);(51.0,6.73);(52.0,3.71);(53.0,2.78);(54.0,1.17);(58.0,0.72);(63.0,1.58);(64.0,3.04);(65.0,2.75);(66.0,8.18);(67.0,7.64);(68.0,1.07);(74.0,5.45);(76.0,0.89);(77.0,1.88);(78.0,2.31);(79.0,4.72);(80.0,4.55);(81.0,2.51);(82.0,3.99);(83.0,2.47);(90.0,1.02);(91.0,1.69);(92.0,2.24);(93.0,99.99);(94.0,7.88);(105.0,1.05);(106.0,2.04);(107.0,2.09);(108.0,1.02);(109.0,13.45);(110.0,1.41);(137.0,1.34);(151.0,0.92);(166.0,2.0);(167.0,48.11);(168.0,5.45);(169.0,2.91) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (39.0,9.1);(50.0,14.1);(51.0,29.3);(58.0,0.61);(63.0,27.3);(65.0,45.5);(72.0,47.5);(77.0,5.25);(78.0,30.3);(79.0,40.4);(89.0,22.2);(90.0,0.91);(91.0,91.9);(92.0,54.6);(101.0,3.0);(102.0,1.01);(103.0,44.4);(104.0,23.2);(105.0,75.8);(106.0,1.41);(128.0,6.1);(135.0,9.1);(163.0,99.99);(164.0,3.33);(165.0,15.2) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (39.0,5.56);(40.0,7.06);(41.0,5.52);(42.0,0.94);(43.0,2.55);(44.0,0.72);(46.0,1.73);(50.0,2.51);(51.0,6.73);(52.0,3.71);(53.0,2.78);(54.0,1.17);(58.0,0.72);(63.0,1.58);(64.0,3.04);(65.0,2.75);(66.0,8.18);(67.0,7.64);(68.0,1.07);(74.0,5.45);(76.0,0.89);(77.0,1.88);(78.0,2.31);(79.0,4.72);(80.0,4.55);(81.0,2.51);(82.0,3.99);(83.0,2.47);(90.0,1.02);(91.0,1.69);(92.0,2.24);(93.0,99.99);(94.0,7.88);(105.0,1.05);(106.0,2.04);(107.0,2.09);(108.0,1.02);(109.0,13.45);(110.0,1.41);(137.0,1.34);(151.0,0.92);(166.0,2.0);(167.0,48.11);(168.0,5.45);(169.0,2.91) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,2.891172444);(27.02292522,2.881654743);(39.02292522,2.339026465);(43.97152142,3.133799957);(44.97934602,4.400013497);(49.00727602,2.82106375);(51.02292522,2.62978362);(58.98241922,5.306556417);(59.99024382,2.309606691);(63.02292522,4.13645487);(65.03857442,2.571500448);(71.99024382,4.807169723);(75.02292522,1.700356051);(77.03857442,1.631270293);(78.04639902,2.232993296);(79.05422362,1.241955866);(90.04639902,3.304605376);(91.05422362,14.46278748);(92.06204822,3.690381665);(93.06987282,2.199200506);(103.0542236,4.012847071);(104.0620482,2.525133374);(105.0698728,7.132030893);(122.005893,2.248725251);(124.0215422,1.985856993);(134.005893,1.390216642);(135.0137176,1.346919204);(147.0137176,1.327801364);(148.0215422,2.446885257);(162.0371914,1.555170193);(163.045016,3.337060601) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,1.481761077);(27.02292522,1.847056746);(28.01817382,0.8661783696);(39.02292522,1.498488955);(43.97152142,1.958620272);(44.97934602,1.962304388);(49.00727602,1.804155307);(51.02292522,1.469194603);(58.98241922,3.31565214);(59.99024382,1.443500717);(63.02292522,2.714962486);(65.03857442,1.658940542);(71.99024382,6.053591946);(75.02292522,1.082380247);(77.03857442,1.02408101);(78.04639902,1.39561746);(79.05422362,1.156304663);(90.04639902,2.553375709);(91.05422362,9.452014757);(92.06204822,3.392141493);(93.06987282,1.86605275);(103.0542236,2.5080234);(104.0620482,1.578204571);(105.0698728,4.418853983);(122.005893,1.535490578);(124.0215422,1.241157641);(134.005893,0.8688833155);(135.0137176,0.841822482);(147.0137176,0.8298738606);(148.0215422,1.529299615);(163.045016,1.990410622) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,1.481761077);(27.02292522,1.847056746);(28.01817382,0.8661783696);(39.02292522,1.498488955);(43.97152142,1.958620272);(44.97934602,1.962304388);(49.00727602,1.804155307);(51.02292522,1.469194603);(58.98241922,3.31565214);(59.99024382,1.443500717);(63.02292522,2.714962486);(65.03857442,1.658940542);(71.99024382,6.053591946);(75.02292522,1.082380247);(77.03857442,1.02408101);(78.04639902,1.39561746);(79.05422362,1.156304663);(90.04639902,2.553375709);(91.05422362,9.452014757);(92.06204822,3.392141493);(93.06987282,1.86605275);(103.0542236,2.5080234);(104.0620482,1.578204571);(105.0698728,4.418853983);(122.005893,1.535490578);(124.0215422,1.241157641);(134.005893,0.8688833155);(135.0137176,0.841822482);(147.0137176,0.8298738606);(148.0215422,1.529299615);(163.045016,1.990410622) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (34.9955461,0.4138748892);(46.9955461,0.3229264467);(51.0234751,0.1251444065);(53.03912516,0.1067319474);(59.99079506,4.376403112);(62.00644513,0.0934877188);(65.03912516,0.0881960552);(67.05477522,0.1100404866);(74.00644513,0.1238176945);(79.05477522,0.5647411066);(81.07042529,0.0547928592);(83.99079506,0.1295422209);(86.00644513,0.7869609374);(89.03912516,0.0220899866);(91.05477522,1.20283253);(98.00644513,0.0788118021);(100.0220952,0.1100404866);(103.0547752,4.129810942);(105.0704253,18.58183945);(107.9907951,0.0803385321);(110.0064451,0.1110886661);(112.0220952,0.0965776124);(116.0500242,0.5934824346);(118.0656743,1.650253936);(122.0064451,0.0388788639);(130.0656743,0.5359351333);(134.0064451,0.0806190063);(136.0220952,0.1226960031);(138.0377453,0.126384883);(148.0220952,0.3151855486);(164.0533953,64.82647431) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,0.2014517886);(46.9955461,0.3095899515);(51.0234751,0.3207795319);(53.03912516,0.2094386146);(59.99079506,2.871640303);(65.03912516,0.2510919365);(67.05477522,0.2478227299);(74.00644513,0.7722251672);(75.0234751,0.3119125525);(77.03912516,0.4527042263);(79.05477522,1.9621104);(81.07042529,0.2603985429);(83.99079506,0.1643917954);(86.00644513,1.47355933);(89.03912516,0.1793115061);(91.05477522,2.149758151);(98.00644513,0.15987238);(100.0220952,0.2478227299);(103.0547752,4.882828513);(105.0704253,46.58874372);(110.0064451,0.1785219687);(112.0220952,0.1205403741);(116.0500242,2.782175334);(118.0656743,1.744619185);(122.0064451,0.129859972);(130.0656743,9.154312138);(134.0064451,0.2477980314);(136.0220952,0.6552636354);(138.0377453,0.3448345461);(148.0220952,0.6776275129);(164.0533953,19.94699343) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,0.6873253415);(41.03912516,1.279151578);(46.9955461,0.2077982136);(51.0234751,4.116425935);(53.03912516,2.930214577);(55.05477522,1.103926986);(59.99079506,6.240830683);(62.00644513,0.390421769);(65.03912516,2.21856325);(67.05477522,0.1635517774);(74.00644513,0.4454004574);(75.0234751,1.700449316);(77.03912516,5.864711336);(79.05477522,8.767012595);(81.07042529,0.4512377587);(83.99079506,0.4758577437);(86.00644513,0.5673102523);(89.03912516,4.518959627);(91.05477522,7.536024244);(98.00644513,0.132542576);(100.0220952,0.1635517774);(103.0547752,14.62134452);(105.0704253,32.67932142);(107.9907951,0.4004542876);(112.0220952,0.1646868516);(116.0500242,0.2657178368);(118.0656743,0.3793773665);(122.0064451,0.1356080476);(130.0656743,0.7565209865);(134.0064451,0.2608355075);(148.0220952,0.3748653806) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (26.003074,0.1851376022);(32.97989603,6.153338998);(44.97989603,3.994160596);(46.9955461,1.843721944);(51.0234751,0.0512273405);(57.975145,5.878784707);(59.99079506,0.21398364);(71.99079506,0.2694320545);(77.03912516,0.0727353681);(79.05477522,0.0078147866);(81.975145,0.0016505161);(83.99079506,0.0191495519);(89.03912516,0.6316761664);(101.0391252,0.0199026599);(103.0547752,0.4048295397);(110.0064451,0.0512273405);(114.0343741,0.7911289952);(116.0500242,2.379982768);(119.9907951,0.0053349812);(128.0500242,5.748105939);(134.0064451,0.0263880803);(136.0220952,0.1433590541);(146.0064451,0.1099980031);(162.0377453,70.99692937) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (26.003074,0.3412782305);(32.97989603,5.650181297);(44.97989603,1.48351066);(46.9955461,1.017035539);(51.0234751,0.0586325878);(57.975145,34.76419127);(59.99079506,0.4636943053);(71.99079506,0.9763293883);(77.03912516,0.2898103577);(79.05477522,0.0164917497);(81.975145,0.0139590184);(83.99079506,0.0820347627);(89.03912516,2.036613116);(101.0391252,0.3073941253);(103.0547752,2.493347191);(110.0064451,0.0586325878);(114.0343741,1.697629896);(116.0500242,4.894650849);(119.9907951,0.0191825985);(128.0500242,5.824844651);(134.0064451,0.154046744);(136.0220952,0.2260399202);(146.0064451,0.2971626152);(162.0377453,36.83330654) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (26.003074,1.595875683);(32.97989603,1.436513386);(44.97989603,1.833004312);(46.9955461,0.539059551);(51.0234751,0.1239813969);(57.975145,69.0383604);(59.99079506,0.6548045744);(71.99079506,4.885115717);(77.03912516,2.051145688);(79.05477522,0.421098633);(81.975145,0.3541900165);(83.99079506,0.0893389493);(89.03912516,2.152066882);(101.0391252,2.839149805);(103.0547752,5.568344766);(110.0064451,0.1239813969);(114.0343741,1.316599149);(116.0500242,2.606756716);(119.9907951,0.1469785678);(128.0500242,1.22863412);(134.0064451,0.24787595);(136.0220952,0.0704001717);(146.0064451,0.2208702412);(162.0377453,0.4558539235) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (91.05423,5.59);(91.05423,5.59);(91.05423,5.59);(91.05423,5.59);(105.06988,100.0);(105.06988,100.0);(105.06988,100.0);(105.06988,100.0);(164.05285,23.84);(164.05285,23.84);(164.05285,23.84);(164.05285,23.84) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (59.99025,10.86);(77.03858,14.32);(77.03858,14.32);(79.05423,25.22);(79.05423,25.22);(79.05423,25.22);(91.05423,29.93);(91.05423,29.93);(91.05423,29.93);(91.05423,29.93);(105.06988,100.0);(105.06988,100.0);(105.06988,100.0);(105.06988,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.02293,8.54);(53.03858,7.15);(55.05423,7.25);(59.99025,20.49);(65.03858,37.29);(65.03858,37.29);(77.03858,37.1);(77.03858,37.1);(79.05423,75.18);(79.05423,75.18);(79.05423,75.18);(80.04948,12.35);(80.04948,12.35);(80.04948,12.35);(89.03858,14.63);(89.03858,14.63);(89.03858,14.63);(91.05423,100.0);(91.05423,100.0);(91.05423,100.0);(91.05423,100.0);(92.04948,14.81);(92.04948,14.81);(94.06513,13.57);(94.06513,13.57);(101.03858,7.42);(101.03858,7.42);(101.03858,7.42);(101.03858,7.42);(103.05423,20.87);(103.05423,20.87);(103.05423,20.87);(103.05423,20.87);(105.06988,35.9);(105.06988,35.9);(105.06988,35.9);(105.06988,35.9) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (57.97569,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (57.97569,100.0);(91.05532,16.12);(91.05532,16.12);(91.05532,16.12);(91.05532,16.12) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (57.97569,100.0) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Horseradish | Herbs and Spices | Publications | Show | |
| Turnip | Vegetables, Root vegetables | Publications | Show | |
| Watercress | Vegetables, Leaf vegetables | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available